Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

H. A. Baldoni, G. N. Zamarbide, R. D. Enriz, E. A. Jauregui, Ö Farkas, András Perczel, S. J. Salpietro, I. G. Csizmadia

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)97-111
Number of pages15
JournalJournal of Molecular Structure: THEOCHEM
Volume500
Issue number1-3
DOIs
Publication statusPublished - Apr 3 2000

Keywords

  • Barriers to trans- to cis-isomerization
  • Relative stability of cis- and trans-peptide bonds
  • Topology of a 3D-Ramachandran map
  • trans- and cis-Ramachandran maps

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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